In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
September 27th, 2005 | 10 | Yes |
Popular Name: Isoquinoline Isoquinoline
Find On: PubMed — Wikipedia — Google
CAS Numbers: 119-65-3 , 21364-46-5 , 36556-06-6 , [119-65-3]
119-65-3; 2-Benzazine; Benzo[c]pyridine; C06323; Isoquinoline
5,6,7,8-Tetrahydroisoquinoline
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 2.05 | 0.55 | -5.18 | 0 | 1 | 0 | 12 | 129.162 | 0 | ↓ |
Lo Low (pH 4.5-6) | 2.05 | 0.65 | -30.72 | 1 | 1 | 1 | 14 | 130.17 | 0 | ↓ |
Note Type | Comments | Provided By |
---|---|---|
ALOGPS_SOLUBILITY | 2.81e+00 g/l | DrugBank-experimental |
Mp [°C] | 24 - 28 | Acros Organics |
Melting_Point | 24-27? | Alfa-Aesar |
Melting_Point | 24-27° | Alfa-Aesar |
Boiling_Point | 241-243? | Alfa-Aesar |
Boiling_Point | 241-243° | Alfa-Aesar |
BP [°C] | 242 | Acros Organics |
BP | 242-243° | Oakwood Chemical |
MP | 26-28° | Oakwood Chemical |
Purity | 95% | Fluorochem |
UniProt Database Links | COOMT_COPJA; IORA_BREDI; IORB_BREDI; RNC_ECOLI; TSPOA_HUMAN; TSPO_BOVIN; TSPO_MOUSE; TSPO_PIG; TSPO_RAT; TSPO_SHEEP | ChEBI |
Patent Database Links | EP0795556; EP0841063; EP0855391; EP0889044; EP0985662; EP1014185; EP1041438; EP1055668; EP1072576; EP1072601; EP1113329; EP1115028; EP1136483; EP1148059; EP1186601; EP1202120; EP1219607; EP1234828; EP1256575; EP1258252; EP1277737; EP1300145; EP1300464; EP | ChEBI |
H phrase | H310: Fatal in contact with skin | Acros Organics |
H phrase | H310: Fatal in contact with skin; H302: Harmful if swallowed; H315: Causes skin irritation | Acros Organics |
P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P270: Do not eat, drink or smoke when using this product; P302+ P352: IF ON SKIN: Wash with plenty of soap | Acros Organics |
R phrase | R22: Harmful if swallowed. | Acros Organics |
R phrase | R22: Harmful if swallowed.; R24: Toxic in contact with skin.; R38: Irritating to skin. | Acros Organics |
S phrase | S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. | Acros Organics |
S phrase | S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). | Acros Organics |
Hazard | T: Toxic | Acros Organics |